LCAO calculation of water adsorption on (001) surface of Y-doped BaZrO3

Interplay between H2O and CO2 coadsorption and space-charge on Y-doped BaZrO3 surfaces

“…16 Calculations for the ZrO 2 -terminated surface exhibited similar energies for dissociative adsorption of H 2 O in range of À1.1 to À1.4 eV. 17,20 The adsorption energy of CO 2 was more exothermic than that of H 2 O at low coverage, À2.20 eV at Q CO 2 ¼ 0.06. However, stronger adsorbate interactions resulted in a slightly lower adsorption energy for CO 2 than for H 2 O at full coverage.…”

“…15 Both the BaO and ZrO 2 terminations of the preferred (0 0 1) surface exhibit strong affinity for H 2 O, and dissociative adsorption predominates according to computational studies. 16,17 The hydroxide and protonic species remain at the surface at higher temperatures than in the bulk due to a more exothermic adsorption enthalpy compared to the bulk hydration enthalpy. Furthermore, these charged surface species, OH 0 ad and OH O respectively in Kröger-Vink notation, 18 are central in the formation of space-charge layers at the surface.…”

Effect of dopant nature on structures and lattice dynamics of proton-conducting BaZrO3

“…Among the various considered M 3+ cations, Y-doped barium zirconates are the mostly investigated ones, due to their high proton mobility for Y content ≤ 20 % with both experimental [12][13][14][15][16][17][18][19][20][21][22] and theoretical methods [23][24][25][26][27][28][29]. Structural, spectroscopic and thermodynamic properties of In3 + or Sc 3+ doped BaZrO 3 have been also studied as prototype cases of barium zirconate oxides with the lowest proton conductivity [5,7,8,[30][31][32][33][34][35][36].…”

Y-doped BaZrO3as a chemically stable electrolyte for proton-conducting solid oxide electrolysis cells (SOECs)

“…15,19,20 In contrast, Y-doped BaZrO 3 (BZY) has shown high bulk conductivity 21 and good chemical stability in H 2 O, 22,23 which makes it a potential electrolyte candidate for proton-conducting SOECs. [24][25][26][27] However, its poor sinterability makes the processing difficult 28,29 and its high grain-boundary resistance results in low total conductivity. [30][31][32] An attempt has been made to use BZY as an electrolyte for proton-conducting SOECs.…”